CAS RN: 133454-55-4
Hydroxy Iloperidone
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS133454-55-4
- Purity/Analytical Methods: >99.0%
133454-55-4 / 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
Basic Information
CAS
133454-55-4
Multi CAS
No
Molecular Formula
C24H29FN2O4
Molecular Weight
428.500000
Exact Mass
428.211136
SMILES
CC(C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC)O
InChI
InChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
InChIKey
SBKZGLWZGZQVHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
116.12
TPSA
67.96
LogP / Solubility
WLOGP
4.68
MLOGP
4.14
XLogP3
3.9
Consensus LogP
4.24
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 133463-88-4 2,2′-BIS[(4S)-4-BENZYL-2-OXAZOLINE] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133463-88-4.gif)
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OCC=C)NC(=O)OCC1C2=C(C=CC=C2)C2=C1C=CC=C2 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133464-45-6.gif)